CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178711_s0 (94814)

Formula C₂₁H₄₂NO₇P

MW 451.54

InChIKey BDCLOBVQLDSEOA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 22

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.0813

PSA 101.1

MR 119.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.27667

PM7_Total_Energy_ev -5576.80109

PM7_Electronic_Energy_ev -47453.9671

PM7_Dipole_Debye 16.41266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 527.07

PM7_COSMO_Volue_cubic_ang 597.88

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 2.5952539655408176

OPENEYE_Name [(2~{R})-2-acetoxy-3-undec-10-enoxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C=CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

Canonical_SMILES C=CCCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C21H42NO7P/c1-6-7-8-9-10-11-12-13-14-16-26-18-21(29-20(2)23)19-28-30(24,25)27-17-15-22(3,4)5/h6,21H,1,7-19H2,2-5H3

InChI_3D 1S/C21H42NO7P/c1-6-7-8-9-10-11-12-13-14-16-26-18-21(29-20(2)23)19-28-30(24,25)27-17-15-22(3,4)5/h6,21H,1,7-19H2,2-5H3/p+1/t21-/m1/s1

AuxInfo 1/0/N:1,4,5,6,7,2,8,9,10,11,12,13,14,15,16,17,18,19,20,3,21,22,24,23,25,27,28,29,26,30/E:(3,4,5)(24,25)/CRV:22+1,24-1/rA:72cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;s2;s8;s9;s10;s11;s12;s13;s14;;s15;s16;;;s19s20;s5s6s7s16;;d3;;s3s21;s17s19;s18;s20;s23d25s28s29;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;1,0,0;7.866,8.8923,0;8.732,8.3923,0;11,17.3205,0;9.634,16.9545,0;11.366,15.9545,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;10,15.5885,0;5.5,7.7942,0;9.5,14.7224,0;6.5,9.5263,0;7.5,11.2583,0;7,10.3923,0;10.5,16.4545,0;9.366,12.4904,0;7,8.3923,0;7.634,13.4904,0;7.866,9.8923,0;6,8.6603,0;9,13.8564,0;8,12.1244,0;8.5,12.9904,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.482,7.9593,0;8.982,8.8253,0;9.1651,8.1423,0;11.433,17.0705,0;10.567,17.5705,0;11.25,17.7535,0;9.884,17.3875,0;9.384,16.5215,0;9.2009,17.2045,0;11.616,16.3875,0;11.116,15.5215,0;11.799,15.7045,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.933,5.8122,0;4.067,6.3122,0;5.433,6.6782,0;4.567,7.1782,0;10.433,15.3385,0;9.567,15.8385,0;5.933,7.5442,0;5.067,8.0442,0;9.067,14.9724,0;9.933,14.4724,0;6.067,9.7763,0;6.933,9.2763,0;7.933,11.0083,0;7.067,11.5083,0;6.567,10.6423,0;

Duplicates ChEBI178711_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178711_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178711_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178711_s0.sdf

Formula	C₂₁H₄₂NO₇P
MW	451.54
InChIKey	BDCLOBVQLDSEOA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	22
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.0813
PSA	101.1
MR	119.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.27667
PM7_Total_Energy_ev	-5576.80109
PM7_Electronic_Energy_ev	-47453.9671
PM7_Dipole_Debye	16.41266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	527.07
PM7_COSMO_Volue_cubic_ang	597.88
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	2.5952539655408176
OPENEYE_Name	[(2~{R})-2-acetoxy-3-undec-10-enoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C=CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
Canonical_SMILES	C=CCCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C21H42NO7P/c1-6-7-8-9-10-11-12-13-14-16-26-18-21(29-20(2)23)19-28-30(24,25)27-17-15-22(3,4)5/h6,21H,1,7-19H2,2-5H3
InChI_3D	1S/C21H42NO7P/c1-6-7-8-9-10-11-12-13-14-16-26-18-21(29-20(2)23)19-28-30(24,25)27-17-15-22(3,4)5/h6,21H,1,7-19H2,2-5H3/p+1/t21-/m1/s1
AuxInfo	1/0/N:1,4,5,6,7,2,8,9,10,11,12,13,14,15,16,17,18,19,20,3,21,22,24,23,25,27,28,29,26,30/E:(3,4,5)(24,25)/CRV:22+1,24-1/rA:72cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;s2;s8;s9;s10;s11;s12;s13;s14;;s15;s16;;;s19s20;s5s6s7s16;;d3;;s3s21;s17s19;s18;s20;s23d25s28s29;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;1,0,0;7.866,8.8923,0;8.732,8.3923,0;11,17.3205,0;9.634,16.9545,0;11.366,15.9545,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;10,15.5885,0;5.5,7.7942,0;9.5,14.7224,0;6.5,9.5263,0;7.5,11.2583,0;7,10.3923,0;10.5,16.4545,0;9.366,12.4904,0;7,8.3923,0;7.634,13.4904,0;7.866,9.8923,0;6,8.6603,0;9,13.8564,0;8,12.1244,0;8.5,12.9904,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.482,7.9593,0;8.982,8.8253,0;9.1651,8.1423,0;11.433,17.0705,0;10.567,17.5705,0;11.25,17.7535,0;9.884,17.3875,0;9.384,16.5215,0;9.2009,17.2045,0;11.616,16.3875,0;11.116,15.5215,0;11.799,15.7045,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.933,5.8122,0;4.067,6.3122,0;5.433,6.6782,0;4.567,7.1782,0;10.433,15.3385,0;9.567,15.8385,0;5.933,7.5442,0;5.067,8.0442,0;9.067,14.9724,0;9.933,14.4724,0;6.067,9.7763,0;6.933,9.2763,0;7.933,11.0083,0;7.067,11.5083,0;6.567,10.6423,0;
Duplicates	ChEBI178711_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178711_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178711_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178711_s0.sdf